Evolution of High-Temperature Oxygen Clusters and Radical Release: A Molecular Dynamics Study in Pure Oxygen and Titanium Tetrachloride Oxidation Environments.

Conversely, odd-atom clusters not only exhibit lower HOMO-LUMO gaps but also show a decreasing trend with increasing size (especially beyond n > 19), indicating that larger odd clusters possess less stable electronic structures and higher chemical reactivity.

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Figure 5 compares the oxygen cluster population results at different sizes simulated under varying pressures in a pure oxygen system, revealing a clear trend: As the pressure increases from 3 atm to 6 atm, the maximum cluster size observed during the simulation period expands from O 13 to O 31 .

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